ethyl 4-methyl-1H-indole-2-carboxylate

• ChemBase ID: 291982
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: CCOC(=O)c1cc2c([nH]1)cccc2C
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)cccc2C
• InChI: InChI=1S/C12H13NO2/c1-3-15-12(14)11-7-9-8(2)5-4-6-10(9)13-11/h4-7,13H,3H2,1-2H3
• InChIKey: ZUJVXCIAKURESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-1H-indole-2-carboxylate
• Synonyms: Ethyl 4-methyl-1H-indole-2-carboxylate

Database IDs

• CAS Number: 16732-80-2
• PubChem SID: 180677513
• PubChem CID: 12529972

CALCULATED PROPERTIES

• Acid pKa: 11.654008
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.865715
• LogD (pH = 7.4): 2.865694
• Log P: 2.8657153
• Molar Refractivity: 58.8371 cm^3
• Polarizability: 23.579817 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%